CID 3077705

Brn 4329157

Structural Information

Molecular Formula
C19H27NO3
SMILES
CCCCCCN1C2=C(C=C(C=C2)C(=O)CCC)OC(C1=O)C
InChI
InChI=1S/C19H27NO3/c1-4-6-7-8-12-20-16-11-10-15(17(21)9-5-2)13-18(16)23-14(3)19(20)22/h10-11,13-14H,4-9,12H2,1-3H3
InChIKey
HPKQBTYUUOVNPX-UHFFFAOYSA-N
Compound name
7-butanoyl-4-hexyl-2-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 178.7
[M+Na]+ 340.18832 185.1
[M-H]- 316.19182 181.6
[M+NH4]+ 335.23292 192.0
[M+K]+ 356.16226 182.2
[M+H-H2O]+ 300.19636 170.7
[M+HCOO]- 362.19730 194.5
[M+CH3COO]- 376.21295 212.3
[M+Na-2H]- 338.17377 179.6
[M]+ 317.19855 183.0
[M]- 317.19965 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.